FastROCS Cluster Heads

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/FastROCS

  • Role-based/Computational Chemist

  • Solution-based/Virtual-screening/Target Preparation

  • Task-based/Data Science/Clustering

Description

This floe takes a set of input conformers and identifies cluster heads with a sphere exclusion algorithm and Tanimoto Combo distances.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Input Conformer Dataset (input_conformer_dataset): Dataset containing molecules with conformers to process.

  • Required

  • Type: data_source

Read Limit (read_limit): If specified, reading from the dataset will stop once this number of records are read from the dataset.

  • Type: integer

Outputs

Cluster Heads Dataset (cluster_heads_dataset): Dataset containing the output clusters.

  • Required

  • Type: dataset_out

  • Default: Cluster Heads

Options

Tanimto Combo Cutoff (tanimto_combo_cutoff): The Tanimoto Combo value used as a cutoff value for the consideration of two conformers to be in the same group.

  • Required

  • Type: decimal

  • Default: 1.2

Stage Cluster Conf Limit (stage_cluster_conf_limit): Prior to the final stage, the number of conformers to process before switching to the filtering step of the following stage.

  • Type: integer

  • Default: 1000000

Stage cluster Limit (stage_cluster_limit): Prior to the final stage, the number of clusters to process before switching to the filtering step of the following stage.

  • Type: integer

  • Default: 20000

Input Fields

Input Molecule Field (input_molecule_field): Field on the input records holding molecules with conformers to cluster. If no value is specified, the primary molecule field will be used.

  • Type: field_parameter::mol

Output Fields

Output Cluster Head Field (output_cluster_head_field): Field on the output records holding the cluster head conformers. If no value is specified, the primary molecule field will be used.

  • Type: field_parameter::mol

Development

Filter Item Count (filter_item_count): Item count of the parallel filter cube.

  • Type: integer

  • Default: 1